Details

Autor(en) / Beteiligte

• Xiang, Xin
• Ba, Jingwen
• Liu, Lang

Titel

Proton absorption and penetration behaviors in Pt‐supported graphene

Ist Teil von

• International journal of quantum chemistry, 2023-08, Vol.123 (15), p.n/a

Ort / Verlag

Hoboken, USA: John Wiley & Sons, Inc

Erscheinungsjahr

2023

Quelle

Wiley Online Library All Journals

Beschreibungen/Notizen

• The proton (H+) conductivity is very crucial for graphene applications in the field of proton membrane fuel cell (PEMFC), and the absorption and penetration of H+ are fundamental steps for the H+ conduction. In order to improve the H+ conductivity in graphene, loading catalytically active metals such as Pt on the graphene surface is an effective method. First‐principles calculations were thus employed to investigate the absorption and penetration behaviors of H+ on Pt‐supported graphene, and the doping effect of substitutional elements such as B, N, and S were also involved. It is found that the absorption and penetration behaviors of H+ on Pt‐supported graphene depend strongly on the loaded Pt atoms and doped elements. From the viewpoint of absorption energy, N is favorable for the H+ absorption in Pt‐supported graphene, while B and S are unfavorable. From the perspective of penetration barrier, B‐doping is beneficial for the penetration of H+ in Pt‐supported graphene, while N‐ and S‐doping are unbeneficial. On the other hand, Pt loading has a positive effect on the H+ absorption on pristine, B‐ and N‐doped graphene, while has a negative effect on S‐doped graphene. Meanwhile, Pt loading has a positive effect on the penetration of H+ in pristine, B‐, N‐ and S‐doped graphene. The absorption and penetration behaviors of H+ in Pt‐supported graphene are closely dependent on electronic properties, and will be influenced by the introduction of impurity elements. The H+ penetration barriers are arranged in the following order: Gra‐Pt‐S > Gra‐Pt‐N > Gra‐Pt > Gra‐Pt‐B, that is, B‐doping is favorable for H+ penetration in Pt‐supported graphene, while N‐ and S‐doping are unfavorable; while those of pristine, B‐, N‐ and S‐doped graphene after Pt loading are arranged as Gra‐S > Gra‐N > Gra > Gra‐B. Obviously, Pt loading favors H+ penetration in graphene, and the influence extent depends on the doped element.